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Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study

✍ Scribed by Schlegel, H. Bernhard; Gund, Peter; Fluder, Eugene M.


Book ID
120683137
Publisher
American Chemical Society
Year
1982
Tongue
English
Weight
643 KB
Volume
104
Category
Article
ISSN
0002-7863

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A water-mediated tautomerism mechanism i
✍ Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. C πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 714 KB

Formamide, formamidic acid, and amidine water complexes were studied using 3-21G fully optimized structures and 6-31G energies. Hydrogen bonding and a water-mediated tautomerism mechanism were examined. The optimized complexes show that relaxation of the monomers has occurred. Hydrogen bond lengths